# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 07:59:45 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1csc(n1)c2sccc2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 SW1  SW1  1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine  ligand  20  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SW1
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 SW1  C1    C  CH2   0  -0.370  -3.4111   0.9993  -0.3590
 SW1  N1    N  NH2   0  -0.794  -3.4298   1.8649   0.8130
 SW1  S1    S  S2    0   0.239  -0.8440  -2.0582  -0.1456
 SW1  C2    C  CR5   0   0.358  -2.2843   0.0197  -0.2660
 SW1  N2    N  N     0  -0.412  -1.0053   0.4877  -0.1655
 SW1  S2    S  S2    0   0.254   1.8909   1.3460   0.0568
 SW1  C3    C  CR15  0  -0.560  -2.3948  -1.3353  -0.2700
 SW1  C4    C  CR5   0   0.065  -0.1416  -0.4781  -0.0899
 SW1  C5    C  CR5   0  -0.215   1.2810  -0.2666   0.0278
 SW1  C6    C  CR15  0  -0.249   2.2936  -1.1822   0.1313
 SW1  C7    C  CR15  0  -0.168   3.5687  -0.5742   0.2351
 SW1  C8    C  CR15  0  -0.464   3.5005   0.7870   0.2081
 SW1  H1    H  HCH2  0   0.242  -4.3523   0.4506  -0.4081
 SW1  H1A   H  HCH2  0   0.220  -3.3182   1.5452  -1.3080
 SW1  HN1   H  HNH2  0   0.345  -2.6067   2.4541   0.7986
 SW1  HN1A  H  HNH2  0   0.354  -4.2195   2.4940   0.7414
 SW1  H3    H  HCR5  0   0.307  -3.2887  -1.9352  -0.3368
 SW1  H6    H  HCR5  0   0.271   2.1378  -2.2526   0.1344
 SW1  H7    H  HCR5  0   0.275   4.4925  -1.1259   0.3289
 SW1  H8    H  HCR5  0   0.302   4.3143   1.4926   0.2721

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 SW1  C1  N1    single    1.457  0.020  1.457
 SW1  C1  C2    single    1.496  0.020  1.496
 SW1  S1  C3    aromatic  1.715  0.020  1.715
 SW1  S1  C4    aromatic  1.730  0.020  1.730
 SW1  C2  N2    aromatic  1.366  0.020  1.366
 SW1  C2  C3    aromatic  1.360  0.020  1.360
 SW1  N2  C4    aromatic  1.298  0.020  1.298
 SW1  S2  C5    aromatic  1.724  0.020  1.724
 SW1  S2  C8    aromatic  1.711  0.020  1.711
 SW1  C4  C5    single    1.443  0.020  1.443
 SW1  C5  C6    aromatic  1.369  0.020  1.369
 SW1  C6  C7    aromatic  1.416  0.020  1.416
 SW1  C7  C8    aromatic  1.363  0.020  1.363
 SW1  C1  H1    single    0.970  0.020  1.090
 SW1  C1  H1A   single    0.970  0.020  1.090
 SW1  N1  HN1   single    0.890  0.020  1.040
 SW1  N1  HN1A  single    0.890  0.020  1.040
 SW1  C3  H3    single    0.930  0.020  1.080
 SW1  C6  H6    single    0.930  0.020  1.080
 SW1  C7  H7    single    0.930  0.020  1.080
 SW1  C8  H8    single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 SW1  H1A   C1  H1   106.50  3.000
 SW1  H1A   C1  C2   108.39  3.000
 SW1  H1    C1  C2   108.87  3.000
 SW1  H1A   C1  N1   113.61  3.000
 SW1  H1    C1  N1   108.90  3.000
 SW1  C2    C1  N1   110.41  3.000
 SW1  HN1A  N1  HN1  105.76  3.000
 SW1  HN1A  N1  C1   108.81  3.000
 SW1  HN1   N1  C1   108.90  3.000
 SW1  C4    S1  C3    89.11  3.000
 SW1  C3    C2  N2   114.70  3.000
 SW1  C3    C2  C1   126.24  3.000
 SW1  N2    C2  C1   119.05  3.000
 SW1  C4    N2  C2   111.87  3.000
 SW1  C8    S2  C5    91.64  3.000
 SW1  H3    C3  C2   128.45  3.000
 SW1  H3    C3  S1   121.29  3.000
 SW1  C2    C3  S1   110.26  3.000
 SW1  C5    C4  N2   123.48  3.000
 SW1  C5    C4  S1   122.46  3.000
 SW1  N2    C4  S1   114.05  3.000
 SW1  C6    C5  C4   129.59  3.000
 SW1  C6    C5  S2   111.26  3.000
 SW1  C4    C5  S2   119.15  3.000
 SW1  H6    C6  C7   123.65  3.000
 SW1  H6    C6  C5   123.75  3.000
 SW1  C7    C6  C5   112.60  3.000
 SW1  H7    C7  C8   123.68  3.000
 SW1  H7    C7  C6   123.85  3.000
 SW1  C8    C7  C6   112.47  3.000
 SW1  H8    C8  C7   127.88  3.000
 SW1  H8    C8  S2   120.08  3.000
 SW1  C7    C8  S2   112.03  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 SW1  CONST_01  N2   C2  C3  S1    0.00   0.0  0
 SW1  CONST_02  C2   N2  C4  S1    0.00   0.0  0
 SW1  CONST_03  S2   C5  C4  S1  180.00   0.0  0
 SW1  CONST_04  C6   C5  C4  S1    0.00   0.0  0
 SW1  CONST_05  C5   C4  N2  C2  180.00   0.0  0
 SW1  CONST_06  C4   S1  C3  C2    0.00   0.0  0
 SW1  CONST_07  C3   S1  C4  N2    0.00   0.0  0
 SW1  CONST_08  S2   C5  C4  N2    0.00   0.0  0
 SW1  CONST_09  C6   C5  C4  N2  180.00   0.0  0
 SW1  CONST_10  C7   C6  C5  S2    0.00   0.0  0
 SW1  CONST_11  C6   C7  C8  S2    0.00   0.0  0
 SW1  CONST_12  C5   C4  S1  C3  180.00   0.0  0
 SW1  CONST_13  C4   N2  C2  C3    0.00   0.0  0
 SW1  CONST_14  C8   S2  C5  C4  180.00   0.0  0
 SW1  CONST_15  C7   C6  C5  C4  180.00   0.0  0
 SW1  CONST_16  C7   C8  S2  C5    0.00   0.0  0
 SW1  CONST_17  C8   C7  C6  C5    0.00   0.0  0
 SW1  CONST_18  C8   S2  C5  C6    0.00   0.0  0
 SW1  CONST_19  C4   N2  C2  C1  180.00   0.0  0
 SW1  CONST_20  S1   C3  C2  C1  180.00   0.0  0
 SW1  CONST_21  H3   C3  C2  N2  180.00   0.0  0
 SW1  CONST_22  H6   C6  C5  S2  180.00   0.0  0
 SW1  CONST_23  H7   C7  C8  S2  180.00   0.0  0
 SW1  CONST_24  H8   C8  S2  C5  180.00   0.0  0
 SW1  Var_01    N2   C2  C1  N1  -59.16  30.0  2
 SW1  Var_02    HN1  N1  C1  C2   67.22  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 SW1  plan-1  C1  0.020
 SW1  plan-1  S1  0.020
 SW1  plan-1  C2  0.020
 SW1  plan-1  N2  0.020
 SW1  plan-1  C3  0.020
 SW1  plan-1  C4  0.020
 SW1  plan-1  C5  0.020
 SW1  plan-1  H3  0.020
 SW1  plan-2  S2  0.020
 SW1  plan-2  C4  0.020
 SW1  plan-2  C5  0.020
 SW1  plan-2  C6  0.020
 SW1  plan-2  C7  0.020
 SW1  plan-2  C8  0.020
 SW1  plan-2  H6  0.020
 SW1  plan-2  H7  0.020
 SW1  plan-2  H8  0.020

